GENERAL INFO

Title: 000273306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1385.19779301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7344 -2.8619 2.6878 5.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8219 -181.2139 -171.6525 9.0693 6.8532 11.6545

JOB |

Energies

Energy Value Units
SCF Done: -1385.19776386 Eh
Zero-point correction 0.334057 Eh
Thermal correction to Energy 0.359751 Eh
Thermal correction to Enthalpy 0.360695 Eh
Thermal correction to Gibbs Free Energy 0.273274 Eh
Sum of electronic and zero-point Energies -1384.863707 Eh
Sum of electronic and thermal Energies -1384.838013 Eh
Sum of electronic and thermal Enthalpies -1384.837068 Eh
Sum of electronic and thermal Free Energies -1384.924490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7622 3.8425 0.6609 5.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2074 -162.5562 -160.1245 -4.7068 7.4602 -9.7231

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